(4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one

C₁₆H₂₀BrN₃O₂ — CID 135418466

About (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one

(4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one (PubChem CID 135418466) has the molecular formula C₁₆H₂₀BrN₃O₂ and a molecular weight of 366.26 g/mol. Its IUPAC name is (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one.

Molecular Properties

• Compound Name: (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one
• PubChem CID: 135418466
• Molecular Formula: C₁₆H₂₀BrN₃O₂
• Molecular Weight: 366.26 g/mol
• Exact Mass: 365.07
• IUPAC Name: (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one
• SMILES: CCC/N=C1\NC(=O)[C@@]2(CC(C)(C)Oc3ccc(Br)cc32)N1
• InChI: InChI=1S/C16H20BrN3O2/c1-4-7-18-14-19-13(21)16(20-14)9-15(2,3)22-12-6-5-10(17)8-11(12)16/h5-6,8H,4,7,9H2,1-3H3,(H2,18,19,20,21)/t16-/m0/s1
• InChIKey: SKABRRBNTBHDTE-INIZCTEOSA-N
• XLogP: 2.69
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.26
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one?

The IUPAC name of (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one (CID 135418466) is (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one.

What is the SMILES notation for (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one?

The canonical SMILES for (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one is CCC/N=C1\NC(=O)[C@@]2(CC(C)(C)Oc3ccc(Br)cc32)N1.

What is the InChIKey of (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one?

The InChIKey is SKABRRBNTBHDTE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-4-7-18-14-19-13(21)16(20-14)9-15(2,3)22-12-6-5-10(17)8-11(12)16/h5-6,8H,4,7,9H2,1-3H3,(H2,18,19,20,21)/t16-/m0/s1.

What are the key properties of (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one?

(4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one has a molecular weight of 366.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-bromo-2,2-dimethyl-2'-propyliminospiro[3H-chromene-4,5'-imidazolidine]-4'-one is sourced from PubChem (CID 135418466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135418466 — identifiers, structure, computed properties (public domain)

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